N-[(Z)-1-(2,4-dichloro-5-fluorophenyl)ethylideneamino]-4-oxo-3H-phthalazine-1-carboxamide

C17H11Cl2FN4O2 — CID 9176910

IUPACN-[(Z)-1-(2,4-dichloro-5-fluorophenyl)ethylideneamino]-4-oxo-3H-phthalazine-1-carboxamide
SMILESC/C(=N/NC(=O)c1n[nH]c(=O)c2ccccc12)c1cc(F)c(Cl)cc1Cl
InChIInChI=1S/C17H11Cl2FN4O2/c1-8(11-6-14(20)13(19)7-12(11)18)21-24-17(26)15-9-4-2-3-5-10(9)16(25)23-22-15/h2-7H,1H3,(H,23,25)(H,24,26)/b21-8-
InChIKeyROUMYRJFTOIIBM-WNFQYIGGSA-N
MW393.21 g/mol
LogP3.52
Rot. Bonds3

About N-[(Z)-1-(2,4-dichloro-5-fluorophenyl)ethylideneamino]-4-oxo-3H-phthalazine-1-carboxamide

N-[(Z)-1-(2,4-dichloro-5-fluorophenyl)ethylideneamino]-4-oxo-3H-phthalazine-1-carboxamide (PubChem CID 9176910) has the molecular formula C17H11Cl2FN4O2 and a molecular weight of 393.21 g/mol. Its IUPAC name is N-[(Z)-1-(2,4-dichloro-5-fluorophenyl)ethylideneamino]-4-oxo-3H-phthalazine-1-carboxamide.

Molecular Properties

Compound NameN-[(Z)-1-(2,4-dichloro-5-fluorophenyl)ethylideneamino]-4-oxo-3H-phthalazine-1-carboxamide
PubChem CID9176910
Molecular FormulaC17H11Cl2FN4O2
Molecular Weight393.21 g/mol
Exact Mass392.02
IUPAC NameN-[(Z)-1-(2,4-dichloro-5-fluorophenyl)ethylideneamino]-4-oxo-3H-phthalazine-1-carboxamide
SMILESC/C(=N/NC(=O)c1n[nH]c(=O)c2ccccc12)c1cc(F)c(Cl)cc1Cl
InChIInChI=1S/C17H11Cl2FN4O2/c1-8(11-6-14(20)13(19)7-12(11)18)21-24-17(26)15-9-4-2-3-5-10(9)16(25)23-22-15/h2-7H,1H3,(H,23,25)(H,24,26)/b21-8-
InChIKeyROUMYRJFTOIIBM-WNFQYIGGSA-N
XLogP3.52
TPSA87.21 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.21
LogP ≤ 53.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(Z)-1-(2,5-dimethylphenyl)ethylideneamino]-4-oxo-3H-phthalazine-1-carboxamide
CID 9176920
N-[(Z)-1-(3-acetamidophenyl)ethylideneamino]-4-oxo-3H-phthalazine-1-carboxamide
CID 7912920
N-[(Z)-hexan-2-ylideneamino]-4-oxo-3H-phthalazine-1-carboxamide
CID 9177023
4-bromo-N-[(Z)-1-(2,4-dichloro-5-fluorophenyl)ethylideneamino]-1H-pyrrole-2-carboxamide
CID 75535292
N-[(Z)-(2,4-dichlorophenyl)methylideneamino]-4-oxo-3H-phthalazine-1-carboxamide
CID 9176992
N-[(Z)-1-(1-methylbenzimidazol-2-yl)ethylideneamino]-4-oxo-3H-phthalazine-1-carboxamide
CID 8785024
N-[(E)-1-[4-(difluoromethylsulfanyl)-3-methoxyphenyl]ethylideneamino]-4-oxo-3H-phthalazine-1-carboxamide
CID 166179270
N-[(Z)-1-(2-chloro-4-fluorophenyl)ethylideneamino]-4-oxo-3-propylphthalazine-1-carboxamide
CID 8826529
N-[(E)-(2-fluoro-4-methylsulfonylphenyl)methylideneamino]-4-oxo-3H-phthalazine-1-carboxamide
CID 166222246
3-benzyl-N-[(E)-1-(2,5-dichlorophenyl)ethylideneamino]-4-oxophthalazine-1-carboxamide
CID 16555980
N-[(E)-[1-(2-hydroxyphenyl)-3-phenylpropylidene]amino]-4-oxo-3H-phthalazine-1-carboxamide
CID 135785092
N-(4-fluorophenyl)-4-oxo-3H-phthalazine-1-carboxamide
CID 4163288

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-1-(2,4-dichloro-5-fluorophenyl)ethylideneamino]-4-oxo-3H-phthalazine-1-carboxamide?
The IUPAC name of N-[(Z)-1-(2,4-dichloro-5-fluorophenyl)ethylideneamino]-4-oxo-3H-phthalazine-1-carboxamide (CID 9176910) is N-[(Z)-1-(2,4-dichloro-5-fluorophenyl)ethylideneamino]-4-oxo-3H-phthalazine-1-carboxamide.
What is the SMILES notation for N-[(Z)-1-(2,4-dichloro-5-fluorophenyl)ethylideneamino]-4-oxo-3H-phthalazine-1-carboxamide?
The canonical SMILES for N-[(Z)-1-(2,4-dichloro-5-fluorophenyl)ethylideneamino]-4-oxo-3H-phthalazine-1-carboxamide is C/C(=N/NC(=O)c1n[nH]c(=O)c2ccccc12)c1cc(F)c(Cl)cc1Cl.
What is the InChIKey of N-[(Z)-1-(2,4-dichloro-5-fluorophenyl)ethylideneamino]-4-oxo-3H-phthalazine-1-carboxamide?
The InChIKey is ROUMYRJFTOIIBM-WNFQYIGGSA-N. The full InChI is InChI=1S/C17H11Cl2FN4O2/c1-8(11-6-14(20)13(19)7-12(11)18)21-24-17(26)15-9-4-2-3-5-10(9)16(25)23-22-15/h2-7H,1H3,(H,23,25)(H,24,26)/b21-8-.
What are the key properties of N-[(Z)-1-(2,4-dichloro-5-fluorophenyl)ethylideneamino]-4-oxo-3H-phthalazine-1-carboxamide?
N-[(Z)-1-(2,4-dichloro-5-fluorophenyl)ethylideneamino]-4-oxo-3H-phthalazine-1-carboxamide has a molecular weight of 393.21 g/mol, XLogP of 3.52, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-1-(2,4-dichloro-5-fluorophenyl)ethylideneamino]-4-oxo-3H-phthalazine-1-carboxamide is sourced from PubChem (CID 9176910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).